(3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C21H34N2O4 — CID 154809209

IUPAC(3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC=C2C[C@H]3OC(=O)C(CN4CCN(CCO)CC4)[C@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C21H34N2O4/c1-14-4-3-5-15-12-17-18(19(25)21(14,15)2)16(20(26)27-17)13-23-8-6-22(7-9-23)10-11-24/h5,14,16-19,24-25H,3-4,6-13H2,1-2H3/t14-,16?,17-,18-,19+,21-/m1/s1
InChIKeyHMSAIGOZLMKVAN-URGKYBHBSA-N
MW378.51 g/mol
LogP0.88
Rot. Bonds4

About (3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 154809209) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is (3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID154809209
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name(3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC=C2C[C@H]3OC(=O)C(CN4CCN(CCO)CC4)[C@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C21H34N2O4/c1-14-4-3-5-15-12-17-18(19(25)21(14,15)2)16(20(26)27-17)13-23-8-6-22(7-9-23)10-11-24/h5,14,16-19,24-25H,3-4,6-13H2,1-2H3/t14-,16?,17-,18-,19+,21-/m1/s1
InChIKeyHMSAIGOZLMKVAN-URGKYBHBSA-N
XLogP0.88
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 154809209) is (3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@@H]1CCC=C2C[C@H]3OC(=O)C(CN4CCN(CCO)CC4)[C@H]3[C@H](O)[C@@]21C.
What is the InChIKey of (3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is HMSAIGOZLMKVAN-URGKYBHBSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-14-4-3-5-15-12-17-18(19(25)21(14,15)2)16(20(26)27-17)13-23-8-6-22(7-9-23)10-11-24/h5,14,16-19,24-25H,3-4,6-13H2,1-2H3/t14-,16?,17-,18-,19+,21-/m1/s1.
What are the key properties of (3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 378.51 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,4aR,5R,9aR)-4-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 154809209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).